(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

C33H32F4N2O3 — CID 40737439

IUPAC(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(/C=N\N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H32F4N2O3/c1-33-12-11-23-22-7-5-21(40)14-19(22)4-6-24(23)25(33)8-10-29(33)39-38-16-18-3-9-28(41-2)20(13-18)17-42-32-30(36)26(34)15-27(35)31(32)37/h3,5,7,9,13-16,23-25,40H,4,6,8,10-12,17H2,1-2H3/b38-16-,39-29-/t23-,24+,25+,33+/m1/s1
InChIKeyAYBWPKYDULKECL-UUANBVIZSA-N
MW580.62 g/mol
LogP7.87
Rot. Bonds6

About (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol

(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (PubChem CID 40737439) has the molecular formula C33H32F4N2O3 and a molecular weight of 580.62 g/mol. Its IUPAC name is (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
PubChem CID40737439
Molecular FormulaC33H32F4N2O3
Molecular Weight580.62 g/mol
Exact Mass580.23
IUPAC Name(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
SMILESCOc1ccc(/C=N\N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H32F4N2O3/c1-33-12-11-23-22-7-5-21(40)14-19(22)4-6-24(23)25(33)8-10-29(33)39-38-16-18-3-9-28(41-2)20(13-18)17-42-32-30(36)26(34)15-27(35)31(32)37/h3,5,7,9,13-16,23-25,40H,4,6,8,10-12,17H2,1-2H3/b38-16-,39-29-/t23-,24+,25+,33+/m1/s1
InChIKeyAYBWPKYDULKECL-UUANBVIZSA-N
XLogP7.87
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(8R,9R,13R,14R)-17-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 129440184
17-[[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 4773649
(8S,9R,13R,14S,17Z)-17-[(Z)-(3-fluorophenyl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11895813
(8S,9S,13S,14R,17Z)-13-methyl-17-[(Z)-(2,3,4,5,6-pentafluorophenyl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124770736
(8R,9S,13S,14R,17Z)-17-[(Z)-benzylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 124765085
(8R,9S,13S,14S,17E)-13-methyl-17-[(E)-naphthalen-2-ylmethylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 177401420
(8R,9R,13R,14R,17Z)-17-[(Z)-[4-(diethylamino)phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 100806710
(8R,9R,13S,14S,17Z)-17-[(Z)-(1-ethyl-5-methylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 7122066
(8R,9S,13R,14R,17Z)-17-[(Z)-(1,3-dimethylpyrazol-4-yl)methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 98659134
(8R,9S,13S,14R)-13-methyl-17-[(1,3,5-trimethylpyrazol-4-yl)methylidenehydrazinylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 129440106
(8S,9S,13S,14S)-17-hydroxyimino-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11873009
(8S,9S,13R,14S,17Z)-13-methyl-17-(methylhydrazinylidene)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 51412421

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol (CID 40737439) is (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is COc1ccc(/C=N\N=C2\CC[C@H]3[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is AYBWPKYDULKECL-UUANBVIZSA-N. The full InChI is InChI=1S/C33H32F4N2O3/c1-33-12-11-23-22-7-5-21(40)14-19(22)4-6-24(23)25(33)8-10-29(33)39-38-16-18-3-9-28(41-2)20(13-18)17-42-32-30(36)26(34)15-27(35)31(32)37/h3,5,7,9,13-16,23-25,40H,4,6,8,10-12,17H2,1-2H3/b38-16-,39-29-/t23-,24+,25+,33+/m1/s1.
What are the key properties of (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 580.62 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S,17Z)-17-[(Z)-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidenehydrazinylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 40737439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).